5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole

C13H22ClN3 — CID 113470300

IUPAC5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole
SMILESCc1nn(C)c(Cl)c1CC1(C(C)C)CCCN1
InChIInChI=1S/C13H22ClN3/c1-9(2)13(6-5-7-15-13)8-11-10(3)16-17(4)12(11)14/h9,15H,5-8H2,1-4H3
InChIKeyXUKRNUSIIKUULX-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.70
Rot. Bonds3

About 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole

5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole (PubChem CID 113470300) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole
PubChem CID113470300
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole
SMILESCc1nn(C)c(Cl)c1CC1(C(C)C)CCCN1
InChIInChI=1S/C13H22ClN3/c1-9(2)13(6-5-7-15-13)8-11-10(3)16-17(4)12(11)14/h9,15H,5-8H2,1-4H3
InChIKeyXUKRNUSIIKUULX-UHFFFAOYSA-N
XLogP2.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-trimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole
CID 113441523
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
CID 79117227
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]cyclooctan-1-amine
CID 113470743
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976707
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449671
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429553
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N,3-dimethylcyclopentan-1-amine
CID 116539264
5-chloro-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 63219492
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(1-methylcyclohexyl)ethanamine
CID 106830549
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpiperidine
CID 55157463
2-[(2,5-dichlorophenyl)methyl]-2-propan-2-ylpyrrolidine
CID 66468098
2-[(2,4-dichlorophenyl)methyl]-2-propan-2-ylpyrrolidine
CID 66467195

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole?
The IUPAC name of 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole (CID 113470300) is 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole.
What is the SMILES notation for 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole?
The canonical SMILES for 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole is Cc1nn(C)c(Cl)c1CC1(C(C)C)CCCN1.
What is the InChIKey of 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole?
The InChIKey is XUKRNUSIIKUULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-9(2)13(6-5-7-15-13)8-11-10(3)16-17(4)12(11)14/h9,15H,5-8H2,1-4H3.
What are the key properties of 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole?
5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole has a molecular weight of 255.79 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-4-[(2-propan-2-ylpyrrolidin-2-yl)methyl]pyrazole is sourced from PubChem (CID 113470300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).